3-Methylpentadecane
PubChem CID: 17899
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| Compound Synonyms | 3-METHYLPENTADECANE, 2882-96-4, Pentadecane, 3-methyl-, 3-methyl-pentadecane, X64R3JC095, UNII-X64R3JC095, DTXSID30880751, Tridecane, ethylmethyl-, Pentadecane, 3methyl, CHEBI:191242, DTXCID001022112, LMFA11000403, DB-047469, NS00096008, 680-586-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCC))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentadecane |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWXKCXJPHSAYMK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -7.015 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.017 |
| Synonyms | 3-methyl-pentadecane, 3-methylpentadecane |
| Esol Class | Moderately soluble |
| Compound Name | 3-Methylpentadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 226.44 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.863677599999999 |
| Inchi | InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3 |
| Smiles | CCCCCCCCCCCCC(C)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1530613 - 3. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 4. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895210 - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all